N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 761487
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]([C@H](C1)NC(=O)CCc1n(ncc1)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnccn1)CCc1ccnn1C
• InChI: InChI=1S/C19H24N6O2/c1-24-14(6-7-22-24)4-5-18(26)23-17-12-25(11-15(17)13-2-3-13)19(27)16-10-20-8-9-21-16/h6-10,13,15,17H,2-5,11-12H2,1H3,(H,23,26)/t15-,17+/m1/s1
• InChIKey: BZOZYGSDQUWKGC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(pyrazin-2-ylcarbonyl)pyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.8815775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5902636
• LogD (pH = 7.4): -0.5901455
• Log P: -0.590144
• 摩尔折射率: 110.2258 cm^3
• 极化性: 37.752766 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.04
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6