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

• ChemBase编号: 337074
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(Cc2n[nH]c3c2CCC3)C)c(cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C18H22N8O/c1-11-7-8-12(17-22-24-26(3)23-17)9-15(11)19-18(27)25(2)10-16-13-5-4-6-14(13)20-21-16/h7-9H,4-6,10H2,1-3H3,(H,19,27)(H,20,21)
• InChIKey: HMENZFFBOJBDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.235916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.089891
• LogD (pH = 7.4): 3.0900004
• Log P: 3.0900023
• 摩尔折射率: 127.701 cm^3
• 极化性: 38.102352 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: 1.94
• LOG S: -3.53
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4