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

• ChemBase编号: 842809
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1cc(C(=O)NC(C)C)ncc1)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H27N5O/c1-13(2)21-19(25)17-11-14(9-10-20-17)24(3)12-18-15-7-5-4-6-8-16(15)22-23-18/h9-11,13H,4-8,12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: JDSZCKNAXRKSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-isopropylpyridine-2-carboxamide
• 别名: 4-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.619229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8069506
• LogD (pH = 7.4): 2.8673797
• Log P: 2.8682125
• 摩尔折射率: 100.9927 cm^3
• 极化性: 37.333817 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.61
• LOG S: -4.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5