N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 399978
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• Canonical SMILES: CN(C(=O)C(n1ccnc1C(C)C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H29N5O/c1-13(2)18-20-10-11-24(18)14(3)19(25)23(4)12-17-15-8-6-5-7-9-16(15)21-22-17/h10-11,13-14H,5-9,12H2,1-4H3,(H,21,22)
• InChIKey: MHKORKBSZWJDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(2-isopropylimidazol-1-yl)-N-methylpropanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.421305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.952443
• LogD (pH = 7.4): 2.7706296
• Log P: 2.9032414
• 摩尔折射率: 99.6382 cm^3
• 极化性: 37.72693 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5