dimethyl[2-(2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 559035
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H30N6O/c1-15(2)25-14-17(12-21-25)19(26)24-8-5-6-16(13-24)18-20-7-9-23(18)11-10-22(3)4/h7,9,12,14-16H,5-6,8,10-11,13H2,1-4H3
• InChIKey: HBKWRVWKCNOUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: (2-{2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3397877
• LogD (pH = 7.4): -0.384303
• Log P: 1.1450062
• 摩尔折射率: 114.9541 cm^3
• 极化性: 39.122078 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.15
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6