3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methylurea

• ChemBase编号: 593963
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(c(c1)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C18H22N8O/c1-11-6-15(26-10-19-23-24-26)8-16(12(11)2)20-18(27)25(3)9-14-7-17(22-21-14)13-4-5-13/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,27)(H,21,22)
• InChIKey: ZNMUQYXEKICCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.210528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1223686
• LogD (pH = 7.4): 2.1224873
• Log P: 2.1224895
• 摩尔折射率: 106.5293 cm^3
• 极化性: 38.179943 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5