1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 861103
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)16-12-17(22(5)21-16)19(25)23-9-6-15(7-10-23)18-20-8-11-24(18)14(3)4/h8,11-15H,6-7,9-10H2,1-5H3
• InChIKey: YANFSUXBMFIHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5963418
• LogD (pH = 7.4): 2.2362814
• Log P: 2.2653477
• 摩尔折射率: 110.7594 cm^3
• 极化性: 37.515583 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4