1-[(2-chlorophenyl)methyl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 689745
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H21ClN6O/c20-15-8-5-4-6-13(15)11-26-12-18(24-25-26)19(27)21-10-17-14-7-2-1-3-9-16(14)22-23-17/h4-6,8,12H,1-3,7,9-11H2,(H,21,27)(H,22,23)
• InChIKey: IMPQYMYPKAKVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.536772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5798466
• LogD (pH = 7.4): 3.5799305
• Log P: 3.57996
• 摩尔折射率: 116.2314 cm^3
• 极化性: 38.932587 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5