(3S,4R)-N,N-dimethyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 365200
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H32N6O/c1-12(2)15-10-26(11-18(15)23(5)6)20(27)17-9-16(22-25(17)8)19-13(3)21-24(7)14(19)4/h9,12,15,18H,10-11H2,1-8H3/t15-,18+/m0/s1
• InChIKey: BYRRUIMKUGTFMZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6458712
• LogD (pH = 7.4): -0.08441077
• Log P: 1.5887244
• 摩尔折射率: 131.2712 cm^3
• 极化性: 42.159916 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.38
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4