3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 621158
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N(Cc2n[nH]c3c2CCCCC3)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H24N8O/c1-26(12-17-15-6-4-3-5-7-16(15)21-22-17)19(28)20-14-10-8-13(9-11-14)18-23-25-27(2)24-18/h8-11H,3-7,12H2,1-2H3,(H,20,28)(H,21,22)
• InChIKey: XPSIASMEDGADOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.720635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.430562
• LogD (pH = 7.4): 3.4306705
• Log P: 3.4306738
• 摩尔折射率: 131.8618 cm^3
• 极化性: 40.014038 Å^3
• 极化表面积: 104.62 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4