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

• ChemBase编号: 840578
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)Nc1cc(n2nnnc2)cc(c1C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C19H22N6OS/c1-12-6-7-27-18(12)10-24(15-4-5-15)19(26)21-17-9-16(8-13(2)14(17)3)25-11-20-22-23-25/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,26)
• InChIKey: DGDLHDOLAMMSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.00537
• LogD (pH = 7.4): 4.0053697
• Log P: 4.00537
• 摩尔折射率: 110.1633 cm^3
• 极化性: 40.013924 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5