(3S)-1,3-dimethyl-4-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazin-2-one

• ChemBase编号: 686422
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2c(nc3c2cccc3)C)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-12-18(26)23(3)8-9-24(12)19(27)16-10-14(21-22-16)11-25-13(2)20-15-6-4-5-7-17(15)25/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,22)/t12-/m0/s1
• InChIKey: FMCFIEPZDDNICA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-{5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazin-2-one
• 别名: (3S*)-1,3-dimethyl-4-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.430552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10120817
• LogD (pH = 7.4): 0.7289197
• Log P: 0.7543779
• 摩尔折射率: 101.2083 cm^3
• 极化性: 38.945328 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.81
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3