N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 704412
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1[nH]c(cc1CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H27N5O/c1-15-4-3-5-18(12-15)24-10-8-23(9-11-24)7-6-19(25)20-14-17-13-16(2)21-22-17/h3-5,12-13H,6-11,14H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: DKDLHOHIKRQZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.440315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66737396
• LogD (pH = 7.4): 1.1042104
• Log P: 1.8832505
• 摩尔折射率: 102.0083 cm^3
• 极化性: 38.1337 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.1
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6