N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 412302
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N5O/c1-14-6-8-16(9-7-14)17-10-25(12-19(17)23(3)4)13-20(26)21-18-11-24(5)22-15(18)2/h6-9,11,17,19H,10,12-13H2,1-5H3,(H,21,26)/t17-,19+/m0/s1
• InChIKey: LVLZVJBEAHPHMT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.329742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4140204
• LogD (pH = 7.4): 0.22158004
• Log P: 1.7550802
• 摩尔折射率: 117.9832 cm^3
• 极化性: 40.194126 Å^3
• 极化表面积: 53.4 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: 2.23
• LOG S: -3.7
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5