1-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}-4-ethyl-3-methyl-1H-pyrazol-5-ol

• ChemBase编号: 817237
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)N2C[C@H]([C@@H](C2)N(C)C)C(C)C)ccc1
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-7-18-15(4)23-26(22(18)28)17-10-8-9-16(11-17)21(27)25-12-19(14(2)3)20(13-25)24(5)6/h8-11,14,19-20,28H,7,12-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: MCTMSUGZWLIHHM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}-4-ethyl-3-methyl-1H-pyrazol-5-ol
• IUPAC传统名: 2-{3-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]phenyl}-4-ethyl-5-methylpyrazol-3-ol
• 别名: 1-(3-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]carbonyl}phenyl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

理论计算性质

JChem

• Acid pKa: 7.7915435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49313775
• LogD (pH = 7.4): 2.1184034
• Log P: 2.4318078
• 摩尔折射率: 112.9111 cm^3
• 极化性: 43.58202 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5