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

• ChemBase编号: 731030
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)n1ncnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H23N7O/c1-25(11-18-16-5-3-2-4-6-17(16)23-24-18)19(27)22-14-7-9-15(10-8-14)26-13-20-12-21-26/h7-10,12-13H,2-6,11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: VMBODNYMFAULGP-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-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.437771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4948976
• LogD (pH = 7.4): 2.4951046
• Log P: 2.4951072
• 摩尔折射率: 106.8194 cm^3
• 极化性: 39.102398 Å^3
• 极化表面积: 91.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.73
• 极化表面积: 91.73 Å^2