1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 633490
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1C(=O)C1CCCN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-21-9-7-19-18(21)17(24)14-4-3-8-23(11-14)12-15-10-20-22(2)16(15)13-5-6-13/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3
• InChIKey: ILYMCOKOCWPKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.7943325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8065537
• LogD (pH = 7.4): 0.91886634
• Log P: 1.4318414
• 摩尔折射率: 105.2209 cm^3
• 极化性: 35.53503 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.79
• LOG S: -1.25
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5