4-chloro-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 816395
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(n(ncc1Cl)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCCC3
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C19H21ClN4O/c1-24-18(15(20)11-22-24)19(25)21-10-12-7-8-17-14(9-12)13-5-3-2-4-6-16(13)23-17/h7-9,11,23H,2-6,10H2,1H3,(H,21,25)
• InChIKey: DKGDOFOARFHCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275147
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4836175
• LogD (pH = 7.4): 3.4836192
• Log P: 3.4836197
• 摩尔折射率: 111.4326 cm^3
• 极化性: 38.599495 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.7
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3