1-(6-chloropyridin-3-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea

• ChemBase编号: 456372
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cnc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H20ClN5O/c1-22(16(23)19-11-7-8-15(17)18-9-11)10-14-12-5-3-2-4-6-13(12)20-21-14/h7-9H,2-6,10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: KHAMJHQFWVFCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridin-3-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea
• IUPAC传统名: 1-(6-chloropyridin-3-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea
• 别名: N'-(6-chloropyridin-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.106354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7022436
• LogD (pH = 7.4): 2.7023482
• Log P: 2.7023578
• 摩尔折射率: 92.9928 cm^3
• 极化性: 33.973057 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.28
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3