1-ethyl-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 697317
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-26-18(13-17(25-26)14(2)3)21(28)24-19-15-7-5-6-8-16(15)22(20(19)27)9-11-23-12-10-22/h5-8,13-14,19-20,23,27H,4,9-12H2,1-3H3,(H,24,28)/t19-,20+/m1/s1
• InChIKey: VTAYMTXZTSMHOP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.308392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2736651
• LogD (pH = 7.4): -0.33919418
• Log P: 1.9239467
• 摩尔折射率: 121.0103 cm^3
• 极化性: 42.189243 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.34
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4