N-{1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase编号: 373417
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)CCOc1ccccc1
• InChI: InChI=1S/C24H30N6O3/c1-29(16-22-20-10-6-3-7-11-21(20)27-28-22)24(32)17-30-15-18(14-25-30)26-23(31)12-13-33-19-8-4-2-5-9-19/h2,4-5,8-9,14-15H,3,6-7,10-13,16-17H2,1H3,(H,26,31)(H,27,28)
• InChIKey: BFQQEJGISGQVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)methyl]pyrazol-4-yl}-3-phenoxypropanamide
• 别名: N-(1-{2-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2820415
• LogD (pH = 7.4): 2.2821517
• Log P: 2.282171
• 摩尔折射率: 138.0786 cm^3
• 极化性: 47.449623 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.63
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9