3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]urea

• ChemBase编号: 423939
• 分子式: C15H23N9O2
• 平均质量: 361.40222
• 单一同位素质量: 361.19747102
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C15H23N9O2/c1-9(2)11-6-23(7-12(11)18-15(26)22(3)4)14(25)10-5-16-19-13(10)24-8-17-20-21-24/h5,8-9,11-12H,6-7H2,1-4H3,(H,16,19)(H,18,26)/t11-,12+/m0/s1
• InChIKey: RAAUDCATBYNSHX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 12.978396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49793035
• LogD (pH = 7.4): -0.49791467
• Log P: -0.49791333
• 摩尔折射率: 97.8619 cm^3
• 极化性: 34.828045 Å^3
• 极化表面积: 124.93 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: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.19
• 极化表面积: 124.93 Å^2
• 可自由旋转的化学键: 4