1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methylurea

• ChemBase编号: 363176
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N(Cc1n[nH]c3c1CCCCC3)C)c2)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H26N6O2/c1-24(12-16-14-7-5-4-6-8-15(14)22-23-16)19(27)21-13-9-10-17-18(11-13)26(3)20(28)25(17)2/h9-11H,4-8,12H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: LXVIGAHBRNMMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methylurea
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-methylurea
• 别名: N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylurea

理论计算性质

JChem

• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.223605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.357859
• LogD (pH = 7.4): 2.3579686
• Log P: 2.3579707
• 摩尔折射率: 109.4522 cm^3
• 极化性: 40.043945 Å^3

Provided by Chembridge

• 极化表面积: 87.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.26