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

• ChemBase编号: 373605
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Nc1cc(nn1C)c1cccnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N7O/c1-26(13-18-15-8-4-3-5-9-16(15)23-24-18)20(28)22-19-11-17(25-27(19)2)14-7-6-10-21-12-14/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: KWOHDFATNQLCGT-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}-1-methyl-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.160427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.41
• LogD (pH = 7.4): 2.4281247
• Log P: 2.4283626
• 摩尔折射率: 120.0476 cm^3
• 极化性: 41.530296 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.95
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4