N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 410108
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1[nH]c2c(c1CNC(=O)CCN1CCN(c3cc(ccc3)C)CC1)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-4-2-5-17(14-16)26-12-10-25(11-13-26)9-8-21(27)22-15-20-18-6-3-7-19(18)23-24-20/h2,4-5,14H,3,6-13,15H2,1H3,(H,22,27)(H,23,24)
• InChIKey: BDFCCCRVCPVDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.344034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.090557374
• LogD (pH = 7.4): 1.6807078
• Log P: 2.4554684
• 摩尔折射率: 109.7713 cm^3
• 极化性: 41.009354 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: 2.32
• LOG S: -3.86
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6