5-[(cyclopropylmethyl)(propyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 439346
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC1CC1)CCC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C)CC1CC1
• InChI: InChI=1S/C23H34N4O2/c1-4-11-26(15-17-6-7-17)19-8-9-21-20(13-19)22(24-27(21)5-2)23(28)25(3)14-18-10-12-29-16-18/h10,12,16-17,19H,4-9,11,13-15H2,1-3H3
• InChIKey: ARNIMQJORXUZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(cyclopropylmethyl)(propyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(cyclopropylmethyl)(propyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(cyclopropylmethyl)(propyl)amino]-1-ethyl-N-(3-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.036336277
• LogD (pH = 7.4): 0.8638931
• Log P: 3.5047588
• 摩尔折射率: 127.4604 cm^3
• 极化性: 43.889793 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.34
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6