N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 582920
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1[nH]c2c(c1CNC(=O)C1(Oc3c(nccc3)C)CCNCC1)CCC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H25N5O2/c1-13-17(6-3-9-21-13)26-19(7-10-20-11-8-19)18(25)22-12-16-14-4-2-5-15(14)23-24-16/h3,6,9,20H,2,4-5,7-8,10-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: YPFVZYQYRCMPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.11
• 极化表面积: 91.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.851938
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1569424
• LogD (pH = 7.4): -1.8055228
• Log P: 0.3778026
• 摩尔折射率: 98.646 cm^3
• 极化性: 37.82079 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5